LIT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.32Å | Aromatic |
C1 | O15 | sing | 1.36Å | 1.33Å | Aromatic |
C1 | N16 | sing | 1.40Å | 1.33Å | |
C2 | C3 | sing | 1.41Å | 1.47Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | C4 | doub | 1.38Å | 1.33Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | C5 | sing | 1.42Å | 1.47Å | Aromatic |
C4 | O15 | sing | 1.36Å | 1.34Å | Aromatic |
C5 | N6 | doub | 1.31Å | 1.28Å | Aromatic |
C5 | O14 | sing | 1.36Å | 1.33Å | Aromatic |
N6 | N7 | sing | 1.38Å | 1.41Å | Aromatic |
N7 | C8 | doub | 1.31Å | 1.27Å | Aromatic |
C8 | S9 | sing | 1.74Å | 1.77Å | |
C8 | O14 | sing | 1.36Å | 1.35Å | Aromatic |
S9 | C10 | sing | 1.81Å | 1.83Å | |
C10 | C11 | sing | 1.50Å | 1.51Å | |
C10 | H101 | sing | 1.10Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C11 | O12 | sing | 1.36Å | 1.34Å | |
C11 | O13 | doub | 1.23Å | 1.22Å | |
O12 | H12 | sing | 0.98Å | 0.95Å | |
N16 | O17 | sing | 1.27Å | 1.24Å | |
N16 | O18 | doub | 1.27Å | 1.26Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O15 | 117.5° | 110.5° |
C2 | C1 | N16 | 125.0° | 133.9° |
C1 | C2 | C3 | 102.4° | 106.2° |
C1 | C2 | H2 | 128.8° | 126.5° |
O15 | C1 | N16 | 117.5° | 115.6° |
C1 | O15 | C4 | 100.5° | 106.7° |
C1 | N16 | O17 | 126.9° | 119.7° |
C1 | N16 | O18 | 105.9° | 119.7° |
C3 | C2 | H2 | 128.9° | 127.4° |
C2 | C3 | C4 | 102.7° | 106.1° |
C2 | C3 | H3 | 128.6° | 127.1° |
C4 | C3 | H3 | 128.6° | 126.7° |
C3 | C4 | C5 | 128.2° | 127.3° |
C3 | C4 | O15 | 116.9° | 110.5° |
C5 | C4 | O15 | 115.0° | 122.2° |
C4 | C5 | N6 | 121.0° | 123.2° |
C4 | C5 | O14 | 123.9° | 123.0° |
N6 | C5 | O14 | 114.1° | 113.8° |
C5 | N6 | N7 | 104.0° | 105.8° |
C5 | O14 | C8 | 102.9° | 101.0° |
N6 | N7 | C8 | 106.7° | 105.9° |
N7 | C8 | S9 | 128.6° | 123.7° |
N7 | C8 | O14 | 112.2° | 113.6° |
S9 | C8 | O14 | 119.2° | 122.7° |
C8 | S9 | C10 | 98.9° | 101.0° |
S9 | C10 | C11 | 108.1° | 109.4° |
S9 | C10 | H101 | 109.9° | 109.9° |
S9 | C10 | H102 | 110.3° | 111.0° |
C11 | C10 | H101 | 109.9° | 108.9° |
C11 | C10 | H102 | 110.3° | 110.3° |
C10 | C11 | O12 | 117.3° | 112.8° |
C10 | C11 | O13 | 118.1° | 124.0° |
H101 | C10 | H102 | 108.4° | 107.4° |
O12 | C11 | O13 | 123.5° | 123.3° |
C11 | O12 | H12 | 109.5° | 115.0° |
O17 | N16 | O18 | 127.1° | 120.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O15 | N16 | 180.0° | 180.0° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 0.0° | 0.0° |
C1 | C2 | C3 | H3 | 180.0° | 179.9° |
C2 | C1 | O15 | C4 | 0.1° | 0.0° |
C2 | C1 | N16 | O17 | 0.1° | 0.0° |
C2 | C1 | N16 | O18 | 179.9° | 179.9° |
O15 | C1 | C2 | C3 | 0.1° | 0.0° |
O15 | C1 | C2 | H2 | 179.9° | 179.9° |
C1 | O15 | C4 | C3 | 0.0° | 0.1° |
C1 | O15 | C4 | C5 | 180.0° | 180.0° |
O15 | C1 | N16 | O17 | 179.9° | 180.0° |
O15 | C1 | N16 | O18 | 0.0° | 0.0° |
N16 | C1 | C2 | C3 | 180.0° | 180.0° |
N16 | C1 | C2 | H2 | 0.0° | 0.0° |
N16 | C1 | O15 | C4 | 180.0° | 180.0° |
C1 | N16 | O17 | O18 | 179.9° | 179.9° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 180.0° | 180.0° |
C2 | C3 | C4 | O15 | 0.0° | 0.1° |
H2 | C2 | C3 | C4 | 180.0° | 180.0° |
H2 | C2 | C3 | H3 | 0.0° | 0.1° |
C3 | C4 | C5 | O15 | 180.0° | 180.0° |
C3 | C4 | C5 | N6 | 170.2° | 180.0° |
C3 | C4 | C5 | O14 | 2.4° | 0.0° |
H3 | C3 | C4 | C5 | 0.0° | 0.1° |
H3 | C3 | C4 | O15 | 180.0° | 180.0° |
C4 | C5 | N6 | O14 | 168.9° | 180.0° |
C4 | C5 | N6 | N7 | 169.0° | 180.0° |
C4 | C5 | O14 | C8 | 168.6° | 180.0° |
O15 | C4 | C5 | N6 | 9.9° | 0.0° |
O15 | C4 | C5 | O14 | 177.6° | 180.0° |
C5 | N6 | N7 | C8 | 0.1° | 0.0° |
N6 | C5 | O14 | C8 | 0.1° | 0.0° |
O14 | C5 | N6 | N7 | 0.1° | 0.0° |
C5 | O14 | C8 | N7 | 0.0° | 0.0° |
C5 | O14 | C8 | S9 | 179.7° | 179.9° |
N6 | N7 | C8 | S9 | 179.7° | 179.9° |
N6 | N7 | C8 | O14 | 0.0° | 0.1° |
N7 | C8 | S9 | O14 | 179.6° | 180.0° |
N7 | C8 | S9 | C10 | 55.8° | 180.0° |
C8 | S9 | C10 | C11 | 73.0° | 180.0° |
C8 | S9 | C10 | H101 | 167.0° | 60.5° |
C8 | S9 | C10 | H102 | 47.6° | 58.1° |
O14 | C8 | S9 | C10 | 124.6° | 0.0° |
S9 | C10 | C11 | H101 | 120.0° | 120.1° |
S9 | C10 | C11 | H102 | 120.6° | 122.3° |
S9 | C10 | H101 | H102 | 120.6° | 120.8° |
S9 | C10 | C11 | O12 | 137.4° | 150.9° |
S9 | C10 | C11 | O13 | 31.0° | 30.0° |
C11 | C10 | H101 | H102 | 120.6° | 119.4° |
C10 | C11 | O12 | O13 | 167.7° | 179.2° |
C10 | C11 | O12 | H12 | 167.7° | 179.3° |
H101 | C10 | C11 | O12 | 17.4° | 30.8° |
H101 | C10 | C11 | O13 | 151.0° | 150.0° |
H102 | C10 | C11 | O12 | 102.0° | 86.8° |
H102 | C10 | C11 | O13 | 89.6° | 92.3° |
O13 | C11 | O12 | H12 | 0.0° | 0.1° |